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Dissociation Constants of Silanol Groups of Silic Acids: Quantum Chemical Estimations

Journal of Structural Chemistry volume 59, pages 261–271 (2018)Cite this article

Abstract

Dissociation constants of silanol groups on the silica surface are calculated with the DFT quantum chemical method using B3LYP and M06 functionals. Structural features of silanol fragments and the presence of hydrogen-bonded water clusters are shown to have significant effects on pKa values of silanol groups. In particular, pKa values are shown to vary widely depending on the features of the system of hydrogen bonds.

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Authors and Affiliations

  1. Karazin Kharkiv National University, Kharkiv, Ukraine

    M. O. Onizhuk, A. V. Panteleimonov, Yu. V. Kholin & V. V. Ivanov

Authors
  1. M. O. Onizhuk
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  2. A. V. Panteleimonov
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  3. Yu. V. Kholin
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  4. V. V. Ivanov
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Corresponding author

Correspondence to V. V. Ivanov.

Additional information

Original Russian Text © 2018 M. O. Onizhuk, A. V. Panteleimonov, Yu. V. Kholin, V. V. Ivanov.

Deceased.

Translated from Zhurnal Strukturnoi Khimii, Vol. 59, No. 2, pp. 273–283, March–April, 2018.

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Onizhuk, M.O., Panteleimonov, A.V., Kholin, Y.V. et al. Dissociation Constants of Silanol Groups of Silic Acids: Quantum Chemical Estimations. J Struct Chem 59, 261–271 (2018). https://doi.org/10.1134/S0022476618020026

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  • DOI: https://doi.org/10.1134/S0022476618020026

Keywords

  • silicas
  • pK a
  • quantum chemistry
  • density functional theory (DFT)
  • polarizable continuum model (РСМ)